(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H12BF2NO5 — CID 144978234

IUPAC(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(=O)N[C@H]1Cc2c(F)c(F)cc(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BF2NO5/c1-2-9(17)16-8-4-5-10(15)7(14)3-6(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyQYFYTPURAJDMLZ-QMMMGPOBSA-N
MW299.04 g/mol
LogP0.51
Rot. Bonds3

About (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144978234) has the molecular formula C12H12BF2NO5 and a molecular weight of 299.04 g/mol. Its IUPAC name is (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144978234
Molecular FormulaC12H12BF2NO5
Molecular Weight299.04 g/mol
Exact Mass299.08
IUPAC Name(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(=O)N[C@H]1Cc2c(F)c(F)cc(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BF2NO5/c1-2-9(17)16-8-4-5-10(15)7(14)3-6(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyQYFYTPURAJDMLZ-QMMMGPOBSA-N
XLogP0.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123925634
ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148858817
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275780
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147685818
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621

Frequently Asked Questions

What is the IUPAC name of (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144978234) is (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCC(=O)N[C@H]1Cc2c(F)c(F)cc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QYFYTPURAJDMLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BF2NO5/c1-2-9(17)16-8-4-5-10(15)7(14)3-6(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 299.04 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144978234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).